methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C23H26N3O4+ — CID 8758347

IUPACmethyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C23H25N3O4/c1-23(2)22(29)24-17-10-6-7-11-18(17)26(23)20(27)14-25-13-16-9-5-4-8-15(16)12-19(25)21(28)30-3/h4-11,19H,12-14H2,1-3H3,(H,24,29)/p+1/t19-/m0/s1
InChIKeyAWCSVCODIBICKQ-IBGZPJMESA-O
MW408.48 g/mol
LogP0.93
Rot. Bonds3

About methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758347) has the molecular formula C23H26N3O4+ and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8758347
Molecular FormulaC23H26N3O4+
Molecular Weight408.48 g/mol
Exact Mass408.19
IUPAC Namemethyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C23H25N3O4/c1-23(2)22(29)24-17-10-6-7-11-18(17)26(23)20(27)14-25-13-16-9-5-4-8-15(16)12-19(25)21(28)30-3/h4-11,19H,12-14H2,1-3H3,(H,24,29)/p+1/t19-/m0/s1
InChIKeyAWCSVCODIBICKQ-IBGZPJMESA-O
XLogP0.93
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758347) is methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is AWCSVCODIBICKQ-IBGZPJMESA-O. The full InChI is InChI=1S/C23H25N3O4/c1-23(2)22(29)24-17-10-6-7-11-18(17)26(23)20(27)14-25-13-16-9-5-4-8-15(16)12-19(25)21(28)30-3/h4-11,19H,12-14H2,1-3H3,(H,24,29)/p+1/t19-/m0/s1.
What are the key properties of methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).